1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C20H13FN2O3 — CID 54585538

IUPAC1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C20H13FN2O3/c21-17-5-1-4-15-18(17)23(12-16(19(15)24)20(25)26)10-2-3-13-6-8-14(11-22)9-7-13/h1-9,12H,10H2,(H,25,26)/b3-2+
InChIKeyBGYWBNLXNHEROU-NSCUHMNNSA-N
MW348.33 g/mol
LogP3.42
Rot. Bonds4

About 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54585538) has the molecular formula C20H13FN2O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID54585538
Molecular FormulaC20H13FN2O3
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C20H13FN2O3/c21-17-5-1-4-15-18(17)23(12-16(19(15)24)20(25)26)10-2-3-13-6-8-14(11-22)9-7-13/h1-9,12H,10H2,(H,25,26)/b3-2+
InChIKeyBGYWBNLXNHEROU-NSCUHMNNSA-N
XLogP3.42
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 54585538) is 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is N#Cc1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1.
What is the InChIKey of 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BGYWBNLXNHEROU-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H13FN2O3/c21-17-5-1-4-15-18(17)23(12-16(19(15)24)20(25)26)10-2-3-13-6-8-14(11-22)9-7-13/h1-9,12H,10H2,(H,25,26)/b3-2+.
What are the key properties of 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-cyanophenyl)prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54585538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).